The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

Terahertz spectroscopy has proved to be an essential tool for the study of condensed phase
materials. Terahertz spectroscopy probes the low-frequency vibrational dynamics of atoms …

Recently, unprecedented interest has been immersed toward the synthesis of two-
dimensional (2D) transition metal dichalcogenides via the chemical vapor deposition (CVD) …

CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …

Quantum sensing has the potential to improve the sensitivity of chemical sensing by
exploiting the characteristics of qubits, which are sensitive to the external environment …

Non‐centrosymmetric metal–organic frameworks (MOFs) have recently emerged as a
promising class of coordination polymers for nonlinear optics and light conversion …

Photochromic sodalites are considered for a plethora of possible applications, such as UV
indexing and X‐ray imaging, but for many of these the materials are yet to be optimized. UV …

Photocatalysis, a promising solution to environmental challenges, relies on the generation
and utilization of photogenerated charge carriers within photocatalysts. However, the …

The rapidly growing interest in simulating condensed-phase materials using quantum
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …

A metal–organic framework (MOF) CTH-17 based on lanthanum (III) and the
conformationally chiral linker 1, 2, 3, 4, 5, 6-hexakis (4-carboxyphenyl) benzene, cpb6–:[La2 …